N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide

C18H27N3O2 — CID 91776194

IUPACN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)cn1
InChIInChI=1S/C18H27N3O2/c1-21-11-12(10-19-21)6-7-15(22)20-17-14-8-9-23-18(14)16(17)13-4-2-3-5-13/h10-11,13-14,16-18H,2-9H2,1H3,(H,20,22)/t14-,16+,17+,18-/m0/s1
InChIKeyMEWQZJXGCULUIS-HPBDAGMYSA-N
MW317.43 g/mol
LogP2.06
Rot. Bonds5

About N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide

N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 91776194) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID91776194
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)cn1
InChIInChI=1S/C18H27N3O2/c1-21-11-12(10-19-21)6-7-15(22)20-17-14-8-9-23-18(14)16(17)13-4-2-3-5-13/h10-11,13-14,16-18H,2-9H2,1H3,(H,20,22)/t14-,16+,17+,18-/m0/s1
InChIKeyMEWQZJXGCULUIS-HPBDAGMYSA-N
XLogP2.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide (CID 91776194) is N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)cn1.
What is the InChIKey of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is MEWQZJXGCULUIS-HPBDAGMYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-21-11-12(10-19-21)6-7-15(22)20-17-14-8-9-23-18(14)16(17)13-4-2-3-5-13/h10-11,13-14,16-18H,2-9H2,1H3,(H,20,22)/t14-,16+,17+,18-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide?
N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 317.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 91776194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).